2-(1-cyclohexyl-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 653390
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: N1(C(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C23H34N4O/c1-19-16-22(27-12-5-11-24-27)9-8-20(19)17-25-13-14-26(23(18-25)10-15-28)21-6-3-2-4-7-21/h5,8-9,11-12,16,21,23,28H,2-4,6-7,10,13-15,17-18H2,1H3
• InChIKey: ZZICZQJNEFVAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclohexyl-4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19916335
• LogD (pH = 7.4): 1.4800327
• Log P: 3.5898974
• 摩尔折射率: 115.8958 cm^3
• 极化性: 45.351406 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -2.62
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6